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Compound Detail

CHEMBL310547

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Nc1ncnc2c1ncn2[C@@H]1C=C(CCO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310547
Phase Preclinical
Structure Type MOL
InChI Key KYDNJSARQDJCMY-QNSHHTMESA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
-1.01
ALogP
8
HBA
4
HBD
130.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15N5O3
MW 277.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.87

Activity Summary

IC50 6 meas. best 6.32
EC50 3 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosylhomocysteinase
CHEMBL2664
 IC50 6.32 6.32 480.0 1
Hepatitis B virus
CHEMBL613497
 EC50 6.28 5.745 530.0 2
HCT-116
CHEMBL394
 IC50 5.76 5.76 1720.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.64 5.425 2310.0 2
MDA-MB-231
CHEMBL400
 IC50 5.58 5.58 2640.0 1
Hepatitis C virus
CHEMBL379
 EC50 5.14 5.14 7300.0 1
A549
CHEMBL392
 IC50 5.05 5.05 8950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosylhomocysteinase IC50 = 480.0 nM 6.32 Inhibition of recombinant human placental AdoHcy hydrolase expressed in Escheric... 26010585
Hepatitis B virus EC50 = 530.0 nM 6.28 Effective concentrations at which 2-fold depression of extracellular virion DNA ... 16033283
HCT-116 IC50 = 1720.0 nM 5.76 Cytotoxicity against human HCT116 cells assessed as inhibition of cell prolifera... 26010585
NON-PROTEIN TARGET IC50 = 2310.0 nM 5.64 Cytotoxicity against human SNU638 cells assessed as inhibition of cell prolifera... 26010585
MDA-MB-231 IC50 = 2640.0 nM 5.58 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell proli... 26010585
Hepatitis B virus EC50 = 6100.0 nM 5.21 Effective concentrations at which 10-fold depression of intracellular intermedia... 16033283
NON-PROTEIN TARGET IC50 = 6120.0 nM 5.21 Cytotoxicity against human SKHEP1 cells assessed as inhibition of cell prolifera... 26010585
Hepatitis C virus EC50 = 7300.0 nM 5.14 Effective concentrations at which 2-fold depression of HCV RNA was observed in A... 16033283
A549 IC50 = 8950.0 nM 5.05 Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati... 26010585

Literature References

PubMed DOI Target Context # Activities
8691433 10.1021/jm950853f Vero 10
8691433 10.1021/jm950853f HEL 7
16033283 10.1021/jm058200e Hepatitis B virus 7
8691433 10.1021/jm950853f E6SM 6
8691433 10.1021/jm950853f HeLa 4
16033283 10.1021/jm058200e Hepatitis C virus 3
26010585 10.1021/acs.jmedchem.5b00553 NON-PROTEIN TARGET 2
8691433 10.1021/jm950853f Adenosylhomocysteinase 1
16033283 10.1021/jm058200e ADMET 1
26010585 10.1021/acs.jmedchem.5b00553 Adenosylhomocysteinase 1
26010585 10.1021/acs.jmedchem.5b00553 A549 1
26010585 10.1021/acs.jmedchem.5b00553 HCT-116 1
26010585 10.1021/acs.jmedchem.5b00553 MDA-MB-231 1
26010585 10.1021/acs.jmedchem.5b00553 PC-3 1

Data from ChEMBL 36 via Core Engine